6FWO

Structure of an E336Q variant of the GH99 endo-alpha-mannanase from Bacteroides xylanisolvens in complex with alpha-Glc-1,3-1,2-anhydro-mannose hydrolyzed by enzyme

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-08-06
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9795
Spacegroup name	I 4
Unit cell lengths	107.619, 107.619, 67.485
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	76.100 - 1.340
R-factor	0.1276
Rwork	0.126
R-free	0.16114
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5m17
RMSD bond length	0.011
RMSD bond angle	1.493
Data reduction software	DIALS (1.0-0-g66ac5d4)
Data scaling software	Aimless (0.5.21)
Phasing software	REFMAC (5.8.0135)
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	76.100	1.360
High resolution limit [Å]	1.340	1.340
Rmerge	0.069	1.278
Rmeas	0.075	1.392
Rpim	0.029	0.544
Number of reflections	86260	4245
<I/σ(I)>	10.6	1.3
Completeness [%]	99.9	99.5
Redundancy	6.5	6.3
CC(1/2)	0.999	0.563

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.4	292	3 M sodium acetate, pH 7.4